Information card for entry 2213260

Structure parameters

• Chemical name: (6aR)-1-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(methylcarbonyloxy)perhydro- 4-picenylmethyl acetate
• Formula: C34 H56 O5
• Calculated formula: C34 H56 O5
• SMILES: O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@]1([C@@H]2[C@@H](O)C(CC1)(C)C)COC(=O)C)C)C)C)C(=O)C
• Title of publication: (6a<i>R</i>)-1-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(methylcarbonyloxy)perhydro-4-picenylmethyl acetate
• Authors of publication: Oxana B. Flekhter; Natalya I. Medvedeva; Kyrill Yu. Suponitsky
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2289 - o2290
• a: 8.419 ± 0.0006 Å
• b: 11.496 ± 0.0008 Å
• c: 31.541 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3052.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes